3-Ethylbenzoic acid

Base Information

• Chemical Name: 3-Ethylbenzoic acid
• CAS No.: 619-20-5
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 2916399090
• NSC Number: 59887
• UNII: NK9G60IQ0A
• DSSTox Substance ID: DTXSID40210924
• Nikkaji Number: J134.744F
• Wikidata: Q27284916
• ChEMBL ID: CHEMBL98321
• Mol file: 619-20-5.mol

Synonyms:3-Ethylbenzoic acid;619-20-5;Benzoic acid, 3-ethyl-;3-Ethyl-benzoic acid;3-ETHYLBENZOICACID;NK9G60IQ0A;NSC-59887;3-Aminomethyl-benzoicacid;UNII-NK9G60IQ0A;NSC59887;3-Athyl-benzoesaure;NSC 59887;3-ethyl benzoic acid;SCHEMBL46935;CHEMBL98321;DTXSID40210924;HXUSUAKIRZZMGP-UHFFFAOYSA-N;MFCD00045851;AKOS006344685;BS-17343;BROMO-ACETICACID2-FORMYL-PHENYLESTER;A4977;CS-0152530;FT-0632590;EN300-96749;Q27284916

Chemical Property of 3-Ethylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.002mmHg at 25°C
• Melting Point: 47oC
• Refractive Index: 1.5345
• Boiling Point: 278.7°C at 760 mmHg
• PKA: 4.27±0.10(Predicted)
• Flash Point: 128.5°C
• PSA: 37.30000
• Density: 1,042 g/cm3
• LogP: 1.94720
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 150.068079557
• Heavy Atom Count: 11
• Complexity: 143

Purity/Quality:

99% ^*data from raw suppliers

3-EthylbenzoicAcid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC(=CC=C1)C(=O)O
• Uses: 3-Ethylbenzoic acid is a useful synthetic intermediate, and is used as a reagent to prepare bi-aryl amines that act as M3 muscarinic acetylcholine receptor antagonists.

Technology Process of 3-Ethylbenzoic acid

There total 21 articles about 3-Ethylbenzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

1-bromo-3-ethylbenzene (2725-82-8) → m-ethylbenzoic acid (619-20-5)

Guidance literature:

With hydrogenchloride; magnesium; In tetrahydrofuran;

Reference yield: 93.0%

carbon dioxide (124-38-9,18923-20-1) + 1-bromo-3-ethylbenzene (2725-82-8) → m-ethylbenzoic acid (619-20-5)

Guidance literature:

With hydrogenchloride; magnesium; In tetrahydrofuran;

Reference yield: 93.0%

1N-hydrochloric acid + 1-bromo-3-ethylbenzene (2725-82-8) → m-ethylbenzoic acid (619-20-5)

Guidance literature:

With magnesium; In tetrahydrofuran;

upstream raw materials:

ethylbenzene

potassium ethoxide

m-diethylbenzene

m-ethylbenzonitrile

Downstream raw materials:

(+/-)-6-benzyloxy-2-(3-ethylbenzyl)-7-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline

(+/-)-2-(3-ethylbenzyl)-6-hydroxy-7-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline

5-[(3-ethylphenyl)methoxy]-2H-pyrazol-3-amine

1-(bromomethyl)-3-ethylbenzene

Refernces

• 1、 -. "Inclusion complex containing epoxy resin composition for semiconductor encapsulation". . . Retrieved 2014/03/21.
• 2、 Wang, Bing,Sun, Hui-Xia,Sun, Zhi-Hua,Lin, Guo-Qiang. "Direct B-alkyl Suzuki-Miyaura cross-coupling of trialkyl-boranes with aryl bromides in the presence of unmasked acidic or basic functions and base-labile protections under mild non-aqueous conditions". experimental part. p. 415 - 422. Retrieved 2009/10/23.